7-butyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one

C24H34N6O2 — CID 178100261

IUPAC7-butyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one
SMILESCCCCn1c(=O)n(Cc2ccc(OC)cc2)c2nc(NCCCN3CCCC3)ncc21
InChIInChI=1S/C24H34N6O2/c1-3-4-16-29-21-17-26-23(25-12-7-15-28-13-5-6-14-28)27-22(21)30(24(29)31)18-19-8-10-20(32-2)11-9-19/h8-11,17H,3-7,12-16,18H2,1-2H3,(H,25,26,27)
InChIKeyLLLIXYBKMIQJHL-UHFFFAOYSA-N
MW438.58 g/mol
LogP3.35
Rot. Bonds11

About 7-butyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one

7-butyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one (PubChem CID 178100261) has the molecular formula C24H34N6O2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 7-butyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one.

Molecular Properties

Compound Name7-butyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one
PubChem CID178100261
Molecular FormulaC24H34N6O2
Molecular Weight438.58 g/mol
Exact Mass438.27
IUPAC Name7-butyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one
SMILESCCCCn1c(=O)n(Cc2ccc(OC)cc2)c2nc(NCCCN3CCCC3)ncc21
InChIInChI=1S/C24H34N6O2/c1-3-4-16-29-21-17-26-23(25-12-7-15-28-13-5-6-14-28)27-22(21)30(24(29)31)18-19-8-10-20(32-2)11-9-19/h8-11,17H,3-7,12-16,18H2,1-2H3,(H,25,26,27)
InChIKeyLLLIXYBKMIQJHL-UHFFFAOYSA-N
XLogP3.35
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one?
The IUPAC name of 7-butyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one (CID 178100261) is 7-butyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one.
What is the SMILES notation for 7-butyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one?
The canonical SMILES for 7-butyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one is CCCCn1c(=O)n(Cc2ccc(OC)cc2)c2nc(NCCCN3CCCC3)ncc21.
What is the InChIKey of 7-butyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one?
The InChIKey is LLLIXYBKMIQJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O2/c1-3-4-16-29-21-17-26-23(25-12-7-15-28-13-5-6-14-28)27-22(21)30(24(29)31)18-19-8-10-20(32-2)11-9-19/h8-11,17H,3-7,12-16,18H2,1-2H3,(H,25,26,27).
What are the key properties of 7-butyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one?
7-butyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one has a molecular weight of 438.58 g/mol, XLogP of 3.35, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one is sourced from PubChem (CID 178100261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).